1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione

C29H39N2O8P — CID 10650787

IUPAC1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(CC[C@@H](OCn1cc(C)c(=O)[nH]c1=O)[C@H](COCc1ccccc1)OCc1ccccc1)OCC
InChIInChI=1S/C29H39N2O8P/c1-4-38-40(34,39-5-2)17-16-26(37-22-31-18-23(3)28(32)30-29(31)33)27(36-20-25-14-10-7-11-15-25)21-35-19-24-12-8-6-9-13-24/h6-15,18,26-27H,4-5,16-17,19-22H2,1-3H3,(H,30,32,33)/t26-,27+/m1/s1
InChIKeyVFAGSQDYCAZRCH-SXOMAYOGSA-N
MW574.61 g/mol
LogP4.65
Rot. Bonds18

About 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione

1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10650787) has the molecular formula C29H39N2O8P and a molecular weight of 574.61 g/mol. Its IUPAC name is 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione
PubChem CID10650787
Molecular FormulaC29H39N2O8P
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Name1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(CC[C@@H](OCn1cc(C)c(=O)[nH]c1=O)[C@H](COCc1ccccc1)OCc1ccccc1)OCC
InChIInChI=1S/C29H39N2O8P/c1-4-38-40(34,39-5-2)17-16-26(37-22-31-18-23(3)28(32)30-29(31)33)27(36-20-25-14-10-7-11-15-25)21-35-19-24-12-8-6-9-13-24/h6-15,18,26-27H,4-5,16-17,19-22H2,1-3H3,(H,30,32,33)/t26-,27+/m1/s1
InChIKeyVFAGSQDYCAZRCH-SXOMAYOGSA-N
XLogP4.65
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 10423568
[(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 132535543
diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 88616629
N-(3-diethoxyphosphoryl-3-hydroxypropyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 137346213
N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 102436522
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione
CID 4919986
1-[(E)-2-diethoxyphosphorylethenyl]-5-methylpyrimidine-2,4-dione
CID 5470771
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
2-diethoxyphosphorylethylbenzene
CID 3448525
1-diethoxyphosphoryl-N-phenylmethoxymethanamine
CID 11832560
1-(2-ethylsulfanylethoxymethyl)-5-methylpyrimidine-2,4-dione
CID 11507020

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione (CID 10650787) is 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(CC[C@@H](OCn1cc(C)c(=O)[nH]c1=O)[C@H](COCc1ccccc1)OCc1ccccc1)OCC.
What is the InChIKey of 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VFAGSQDYCAZRCH-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H39N2O8P/c1-4-38-40(34,39-5-2)17-16-26(37-22-31-18-23(3)28(32)30-29(31)33)27(36-20-25-14-10-7-11-15-25)21-35-19-24-12-8-6-9-13-24/h6-15,18,26-27H,4-5,16-17,19-22H2,1-3H3,(H,30,32,33)/t26-,27+/m1/s1.
What are the key properties of 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?
1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 574.61 g/mol, XLogP of 4.65, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-5-diethoxyphosphoryl-1,2-bis(phenylmethoxy)pentan-3-yl]oxymethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10650787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).